ccCA code defect

From NWChem

Viewed 154 times, With a total of 1 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 10
Posts 24
ccCA thermochemistry ground state energy calculation has a small code defect.

Zero-point energy, while initially reported by src/vib/vib_wrtfreq/vib_WRTFREQ()
in kcal/mol units, is stored in the RTDB in Hartree (AU) units and requires no conversion
for use in the ccCA ground state energy calculation.

Please comment out:
722 : src/ccca/ccca_utils:ccca_print() zpe = zpe / AUKCAL

-Thanks,
Daniel R. Haney

Forum Vet
Threads 8
Posts 1384
Change checked into the svn repository


Forum >> NWChem's corner >> Feedback



Who's here now Members 0 Guests 0 Bots/Crawler 1


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC